N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

C25H26N2S — CID 18648675

IUPACN-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESc1ccc(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C25H26N2S/c1-3-8-19(9-4-1)18-26-24-21-13-15-27(16-14-21)25(24)23(22-12-7-17-28-22)20-10-5-2-6-11-20/h1-12,17,21,23,25H,13-16,18H2/b26-24+
InChIKeyMQIZRRUPYDPMLL-SHHOIMCASA-N
MW386.56 g/mol
LogP5.62
Rot. Bonds5

About N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 18648675) has the molecular formula C25H26N2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound NameN-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID18648675
Molecular FormulaC25H26N2S
Molecular Weight386.56 g/mol
Exact Mass386.18
IUPAC NameN-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESc1ccc(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C25H26N2S/c1-3-8-19(9-4-1)18-26-24-21-13-15-27(16-14-21)25(24)23(22-12-7-17-28-22)20-10-5-2-6-11-20/h1-12,17,21,23,25H,13-16,18H2/b26-24+
InChIKeyMQIZRRUPYDPMLL-SHHOIMCASA-N
XLogP5.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (CID 18648675) is N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is c1ccc(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2cccs2)cc1.
What is the InChIKey of N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is MQIZRRUPYDPMLL-SHHOIMCASA-N. The full InChI is InChI=1S/C25H26N2S/c1-3-8-19(9-4-1)18-26-24-21-13-15-27(16-14-21)25(24)23(22-12-7-17-28-22)20-10-5-2-6-11-20/h1-12,17,21,23,25H,13-16,18H2/b26-24+.
What are the key properties of N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 386.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 18648675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).